4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 577322
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)CN(C(=O)Cc2c([nH]c3c2cccc3)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-7-3-6-10-20(15)25-12-11-24(14-22(25)27)21(26)13-18-16(2)23-19-9-5-4-8-17(18)19/h3-10,23H,11-14H2,1-2H3
• InChIKey: LIGPGJMUOCDZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(2-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.255881
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6679747
• LogD (pH = 7.4): 2.6679747
• Log P: 2.6679747
• 摩尔折射率: 105.7674 cm^3
• 极化性: 41.38936 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.45
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3